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PmNdHg

Alexandria ALEX

Alex-ID: agm003604397 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
PmNdHg
Alex-ID
agm003604397
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
365.59
ų
晶胞参数 a
5.2524
Å
晶胞参数 b
9.5874
Å
晶胞参数 c
7.2599
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PmNdHg
Pm
4.00 · 33.3%
Nd
4.00 · 33.3%
Hg
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0001
eV/atom
形成能
-0.3097
eV/atom
校正后总能量
-43.2523
eV
原始总能量
-43.2523
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0283
eV
费米能级态密度
7.5753
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_6_spg62

分解产物

Nd2Hg Pm2Hg

计算时间

2022-03-08 04:08:37.122541

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003604397).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003604397
data_agm003604397
_cell_length_a     5.25239
_cell_length_b     9.58744
_cell_length_c     7.25992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.58792
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.75000 0.92371 0.16991 1.00000
  Pm2 Pm 0.75000 0.57629 0.66991 1.00000
  Pm3 Pm 0.25000 0.07629 0.83009 1.00000
  Pm4 Pm 0.25000 0.42371 0.33009 1.00000
  Nd1 Nd 0.25000 0.80713 0.48601 1.00000
  Nd2 Nd 0.75000 0.30713 0.01399 1.00000
  Nd3 Nd 0.25000 0.69287 0.98601 1.00000
  Nd4 Nd 0.75000 0.19287 0.51399 1.00000
  Hg1 Hg 0.75000 0.60162 0.23773 1.00000
  Hg2 Hg 0.75000 0.89838 0.73773 1.00000
  Hg3 Hg 0.25000 0.10162 0.26227 1.00000
  Hg4 Hg 0.25000 0.39838 0.76227 1.00000
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